add package: abacus (#30416)

* add pacakge: abacus * rename * fix some style bugs * update package:abacus * fix some style bugs * format code * Delete a line of useless comments * updatee abacus
2022-05-05 00:29:08 +08:00 · 2022-05-05 00:29:08 +08:00 · aab7dcaad9
commit aab7dcaad9
parent 5b68fa1ecb
1 changed files with 108 additions and 0 deletions
--- a/var/spack/repos/builtin/packages/abacus/package.py
+++ b/var/spack/repos/builtin/packages/abacus/package.py
@ -0,0 +1,108 @@
+# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+
+import re
+
+from spack import *
+
+
+class Abacus(MakefilePackage):
+    """ABACUS (Atomic-orbital Based Ab-initio Computation at UStc)
+    is an open-source computer code package aiming
+    for large-scale electronic-structure simulations
+    from first principles"""
+
+    maintainers = ["bitllion"]
+
+    homepage = "http://abacus.ustc.edu.cn/"
+    git = "https://github.com/abacusmodeling/abacus-develop.git"
+    url = "https://github.com/abacusmodeling/abacus-develop/archive/refs/tags/v2.2.1.tar.gz"
+
+    version("develop", branch="develop")
+    version(
+        "2.2.1",
+        sha256="14feca1d8d1ce025d3f263b85ebfbebc1a1efff704b6490e95b07603c55c1d63",
+    )
+    version(
+        "2.2.0",
+        sha256="09d4a2508d903121d29813a85791eeb3a905acbe1c5664b8a88903f8eda64b8f",
+    )
+
+    variant("openmp", default=True, description="Enable OpenMP support")
+
+    depends_on("elpa+openmp", when="+openmp")
+    depends_on("elpa~openmp", when="~openmp")
+    depends_on("cereal")
+    depends_on("libxc")
+    depends_on("fftw")
+    # MPI is a necessary dependency
+    depends_on("mpi", type=("build", "link", "run"))
+    depends_on("mkl")
+
+    build_directory = "source"
+
+    def edit(self, spec, prefix):
+
+        if "+openmp" in spec:
+            inc_var = "_openmp-"
+            system_var = (
+                "ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa_openmp -Wl, -rpath=${ELPA_LIB_DIR}"
+            )
+        else:
+            inc_var = "-"
+            system_var = (
+                "ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa -Wl,-rpath=${ELPA_LIB_DIR}"
+            )
+
+        tempInc = (
+            "\
+FORTRAN = ifort\n\
+CPLUSPLUS = icpc\n\
+CPLUSPLUS_MPI = mpiicpc\n\
+LAPACK_DIR = %s\n\
+FFTW_DIR = %s\n\
+ELPA_DIR = %s\n\
+ELPA_INCLUDE = -I${ELPA_DIR}/include/elpa%s%s\n\
+CEREAL_DIR = %s\n\
+OBJ_DIR = obj\n\
+OBJ_DIR_serial = obj\n\
+NP      = 14"
+            % (
+                spec["mkl"].prefix,
+                spec["fftw"].prefix,
+                spec["elpa"].prefix,
+                inc_var,
+                "{0}".format(spec["elpa"].version),
+                spec["cereal"].prefix,
+            )
+        )
+
+        with open(self.build_directory + "/Makefile.vars", "w") as f:
+            f.write(tempInc)
+
+        lineList = []
+        Pattern1 = re.compile("^ELPA_INCLUDE_DIR")
+        Pattern2 = re.compile("^ELPA_LIB\\s*= ")
+        with open(self.build_directory + "/Makefile.system", "r") as f:
+            while True:
+                line = f.readline()
+                if not line:
+                    break
+                elif Pattern1.search(line):
+                    pass
+                elif Pattern2.search(line):
+                    pass
+                else:
+                    lineList.append(line)
+        with open(self.build_directory + "/Makefile.system", "w") as f:
+            for i in lineList:
+                f.write(i)
+
+        with open(self.build_directory + "/Makefile.system", "a") as f:
+            f.write(system_var)
+
+    def install(self, spec, prefix):
+        install_tree("bin", prefix.bin)